EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	25X59A1733
EPA CompTox	DTXSID20960990

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

25X59A1733

EPA CompTox

DTXSID20960990


InChI Key	ZKMXKYXNLFLUCD-UHFFFAOYSA-N
Smiles	ClC1=CC=C2OC3=C(Cl)C=CC(Cl)=C3OC2=C1Cl
InChI	InChI=1S/C12H4Cl4O2/c13-5-3-4-8-12(9(5)16)18-11-7(15)2-1-6(14)10(11)17-8/h1-4H

InChI Key

ZKMXKYXNLFLUCD-UHFFFAOYSA-N

Smiles

ClC1=CC=C2OC3=C(Cl)C=CC(Cl)=C3OC2=C1Cl

InChI

InChI=1S/C12H4Cl4O2/c13-5-3-4-8-12(9(5)16)18-11-7(15)2-1-6(14)10(11)17-8/h1-4H

Property Name	Value
Molecular Formula	C12H4Cl4O2
Molecular Weight	319.9
AlogP	6.2
Hydrogen Bond Acceptor	2.0
Polar Surface Area	18.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H4Cl4O2

Molecular Weight

319.9

AlogP

6.2

Hydrogen Bond Acceptor

2.0

Polar Surface Area

18.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	40581-91-7
NORMAN SUSDAT
FDA SRS	25X59A1733

Resources

Reference

CAS NUMBER

40581-91-7

NORMAN SUSDAT

FDA SRS

25X59A1733

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,2,6,9-TETRACHLORODIBENZO-P-DIOXIN

Structure

Physicochemical Descriptors

Cross References